CID 44146490

Benzenesulfonic acid, 5-((4-((4-sulfophenyl)azoxy)phenyl)azoxy)-2-(2-(2-sulfo-4-((4-((4-sulfophenyl)azoxy)phenyl)azoxy)phenyl)ethenyl)-, tetrasodium salt

Structural Information

Molecular Formula
C38H28N8O16S4
SMILES
C1=CC(=CC=C1N=[N+](C2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)[N+](=NC4=CC=C(C=C4)[N+](=NC5=CC=C(C=C5)S(=O)(=O)O)[O-])[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])[N+](=NC6=CC=C(C=C6)S(=O)(=O)O)[O-]
InChI
InChI=1S/C38H28N8O16S4/c47-43(39-29-9-19-35(20-10-29)63(51,52)53)31-15-5-27(6-16-31)41-45(49)33-13-3-25(37(23-33)65(57,58)59)1-2-26-4-14-34(24-38(26)66(60,61)62)46(50)42-28-7-17-32(18-8-28)44(48)40-30-11-21-36(22-12-30)64(54,55)56/h1-24H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b2-1+,43-39?,44-40?,45-41?,46-42?
InChIKey
MSYOJBVAPAICIQ-UTLBPPLBSA-N
Compound name
oxido-[4-[[oxido-[4-[(E)-2-[4-[oxido-[4-[oxido-(4-sulfophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]azaniumylidene]amino]phenyl]-(4-sulfophenyl)iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.0506 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.05788 259.0
[M+Na]+ 1003.0398 266.0
[M+NH4]+ 998.08442 265.1
[M+K]+ 1019.0138 264.8
[M-H]- 979.04332 260.7
[M+Na-2H]- 1001.0253 289.9
[M]+ 980.05005 263.8
[M]- 980.05115 263.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.